N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide

C10H18N2O5S — CID 108524192

IUPACN'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)NCCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-12(8-3-6-18(16,17)7-8)10(15)9(14)11-4-2-5-13/h8,13H,2-7H2,1H3,(H,11,14)
InChIKeyAOBPYTGHFVWWQH-UHFFFAOYSA-N
MW278.33 g/mol
LogP-1.87
Rot. Bonds4

About N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide

N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide (PubChem CID 108524192) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
PubChem CID108524192
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)NCCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-12(8-3-6-18(16,17)7-8)10(15)9(14)11-4-2-5-13/h8,13H,2-7H2,1H3,(H,11,14)
InChIKeyAOBPYTGHFVWWQH-UHFFFAOYSA-N
XLogP-1.87
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-hydroxyethyl)oxamide
CID 108526920
N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
CID 108985174
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide
CID 108527125
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-N'-(2-methoxyethyl)oxamide
CID 108527246
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108524532
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60849550
ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate
CID 3720858
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide (CID 108524192) is N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide is CN(C(=O)C(=O)NCCCO)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide?
The InChIKey is AOBPYTGHFVWWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-12(8-3-6-18(16,17)7-8)10(15)9(14)11-4-2-5-13/h8,13H,2-7H2,1H3,(H,11,14).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide?
N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide has a molecular weight of 278.33 g/mol, XLogP of -1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide is sourced from PubChem (CID 108524192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).